[molpro-user] EOM-CCSD numerical geometry optimization

[Jeffrey R. Reimers]

Hello,

I would like to optimize an excited-state geometry using EOM-CCSD 
but  instructions like

   ccsd; eom,1.4
   optg

causes the CCSD ground-state to be optimized instead of  the excited 
state.  How can MOLPRO be forced to optimize the excited-sate energy?

best wishes,
Jeff Reimers








Professor Jeffrey R. Reimers FRACI FAA
School of Chemistry F11
The University of Sydney
Sydney NSW 2006 Australia
phone +61-2-9351-4417
fax      +61-2-9351-3329
http://www.chem.usyd.edu.au/~reimers/